GENERAL INFO

Title: 000275668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2S2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1216.93795317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1058 -5.8259 -0.9859 7.1951

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9424 -93.8893 -84.9278 9.1247 -2.8892 0.2960

JOB |

Energies

Energy Value Units
SCF Done: -1216.93792855 Eh
Zero-point correction 0.188436 Eh
Thermal correction to Energy 0.201806 Eh
Thermal correction to Enthalpy 0.202750 Eh
Thermal correction to Gibbs Free Energy 0.147904 Eh
Sum of electronic and zero-point Energies -1216.749493 Eh
Sum of electronic and thermal Energies -1216.736123 Eh
Sum of electronic and thermal Enthalpies -1216.735179 Eh
Sum of electronic and thermal Free Energies -1216.790024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0594 -5.8806 -0.8422 7.1951

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8289 -90.8253 -84.7395 8.1312 -2.0380 -0.0678

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